4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile

C29H33B2NO4 — CID 162467647

IUPAC4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
SMILESCC1(C)OB(c2c(-c3ccc(C#N)cc3)cc3ccccc3c2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C29H33B2NO4/c1-26(2)27(3,4)34-30(33-26)24-22-12-10-9-11-21(22)17-23(20-15-13-19(18-32)14-16-20)25(24)31-35-28(5,6)29(7,8)36-31/h9-17H,1-8H3
InChIKeyLISIEYKDDXCTDU-UHFFFAOYSA-N
MW481.21 g/mol
LogP4.98
Rot. Bonds3

About 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile

4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile (PubChem CID 162467647) has the molecular formula C29H33B2NO4 and a molecular weight of 481.21 g/mol. Its IUPAC name is 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
PubChem CID162467647
Molecular FormulaC29H33B2NO4
Molecular Weight481.21 g/mol
Exact Mass481.26
IUPAC Name4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
SMILESCC1(C)OB(c2c(-c3ccc(C#N)cc3)cc3ccccc3c2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C29H33B2NO4/c1-26(2)27(3,4)34-30(33-26)24-22-12-10-9-11-21(22)17-23(20-15-13-19(18-32)14-16-20)25(24)31-35-28(5,6)29(7,8)36-31/h9-17H,1-8H3
InChIKeyLISIEYKDDXCTDU-UHFFFAOYSA-N
XLogP4.98
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.21
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
4-phenanthren-9-ylbenzonitrile
CID 89027020
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile
CID 142737597
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
CID 59391266
4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 142737596
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873
2-phenanthren-9-yl-4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140796996
4-anthracen-1-ylbenzonitrile
CID 151714314
4,4,5,5-tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane
CID 22240186
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-amine
CID 142543722

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile (CID 162467647) is 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile is CC1(C)OB(c2c(-c3ccc(C#N)cc3)cc3ccccc3c2B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile?
The InChIKey is LISIEYKDDXCTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33B2NO4/c1-26(2)27(3,4)34-30(33-26)24-22-12-10-9-11-21(22)17-23(20-15-13-19(18-32)14-16-20)25(24)31-35-28(5,6)29(7,8)36-31/h9-17H,1-8H3.
What are the key properties of 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile?
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile has a molecular weight of 481.21 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 162467647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).